4-methyl-N-[2-[[5-[[4-[4-[2-[1-[2-[(4-methylpiperazine-1-carbonyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]methylamino]-5-oxopentyl]amino]-2-oxo-1-phenylethyl]piperazine-1-carboxamide

C53H65N11O5 — CID 91198119

About 4-methyl-N-[2-[[5-[[4-[4-[2-[1-[2-[(4-methylpiperazine-1-carbonyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]methylamino]-5-oxopentyl]amino]-2-oxo-1-phenylethyl]piperazine-1-carboxamide

4-methyl-N-[2-[[5-[[4-[4-[2-[1-[2-[(4-methylpiperazine-1-carbonyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]methylamino]-5-oxopentyl]amino]-2-oxo-1-phenylethyl]piperazine-1-carboxamide (PubChem CID 91198119) has the molecular formula C53H65N11O5 and a molecular weight of 936.17 g/mol. Its IUPAC name is 4-methyl-N-[2-[[5-[[4-[4-[2-[1-[2-[(4-methylpiperazine-1-carbonyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]methylamino]-5-oxopentyl]amino]-2-oxo-1-phenylethyl]piperazine-1-carboxamide.

Molecular Properties

• Compound Name: 4-methyl-N-[2-[[5-[[4-[4-[2-[1-[2-[(4-methylpiperazine-1-carbonyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]methylamino]-5-oxopentyl]amino]-2-oxo-1-phenylethyl]piperazine-1-carboxamide
• PubChem CID: 91198119
• Molecular Formula: C53H65N11O5
• Molecular Weight: 936.17 g/mol
• Exact Mass: 935.52
• IUPAC Name: 4-methyl-N-[2-[[5-[[4-[4-[2-[1-[2-[(4-methylpiperazine-1-carbonyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]methylamino]-5-oxopentyl]amino]-2-oxo-1-phenylethyl]piperazine-1-carboxamide
• SMILES: CN1CCN(C(=O)NC(C(=O)NCCCCC(=O)NCc2ccc(-c3ccc(-c4cnc(C5CCCN5C(=O)C(NC(=O)N5CCN(C)CC5)c5ccccc5)[nH]4)cc3)cc2)c2ccccc2)CC1
• InChI: InChI=1S/C53H65N11O5/c1-60-28-32-62(33-29-60)52(68)58-47(42-12-5-3-6-13-42)50(66)54-26-10-9-17-46(65)55-36-38-18-20-39(21-19-38)40-22-24-41(25-23-40)44-37-56-49(57-44)45-16-11-27-64(45)51(67)48(43-14-7-4-8-15-43)59-53(69)63-34-30-61(2)31-35-63/h3-8,12-15,18-25,37,45,47-48H,9-11,16-17,26-36H2,1-2H3,(H,54,66)(H,55,65)(H,56,57)(H,58,68)(H,59,69)
• InChIKey: IZSRMWULDXXTKZ-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 178.35 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	936.17
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[2-[[5-[[4-[4-[2-[1-[2-[(4-methylpiperazine-1-carbonyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]methylamino]-5-oxopentyl]amino]-2-oxo-1-phenylethyl]piperazine-1-carboxamide?

The IUPAC name of 4-methyl-N-[2-[[5-[[4-[4-[2-[1-[2-[(4-methylpiperazine-1-carbonyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]methylamino]-5-oxopentyl]amino]-2-oxo-1-phenylethyl]piperazine-1-carboxamide (CID 91198119) is 4-methyl-N-[2-[[5-[[4-[4-[2-[1-[2-[(4-methylpiperazine-1-carbonyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]methylamino]-5-oxopentyl]amino]-2-oxo-1-phenylethyl]piperazine-1-carboxamide.

What is the SMILES notation for 4-methyl-N-[2-[[5-[[4-[4-[2-[1-[2-[(4-methylpiperazine-1-carbonyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]methylamino]-5-oxopentyl]amino]-2-oxo-1-phenylethyl]piperazine-1-carboxamide?

The canonical SMILES for 4-methyl-N-[2-[[5-[[4-[4-[2-[1-[2-[(4-methylpiperazine-1-carbonyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]methylamino]-5-oxopentyl]amino]-2-oxo-1-phenylethyl]piperazine-1-carboxamide is CN1CCN(C(=O)NC(C(=O)NCCCCC(=O)NCc2ccc(-c3ccc(-c4cnc(C5CCCN5C(=O)C(NC(=O)N5CCN(C)CC5)c5ccccc5)[nH]4)cc3)cc2)c2ccccc2)CC1.

What is the InChIKey of 4-methyl-N-[2-[[5-[[4-[4-[2-[1-[2-[(4-methylpiperazine-1-carbonyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]methylamino]-5-oxopentyl]amino]-2-oxo-1-phenylethyl]piperazine-1-carboxamide?

The InChIKey is IZSRMWULDXXTKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H65N11O5/c1-60-28-32-62(33-29-60)52(68)58-47(42-12-5-3-6-13-42)50(66)54-26-10-9-17-46(65)55-36-38-18-20-39(21-19-38)40-22-24-41(25-23-40)44-37-56-49(57-44)45-16-11-27-64(45)51(67)48(43-14-7-4-8-15-43)59-53(69)63-34-30-61(2)31-35-63/h3-8,12-15,18-25,37,45,47-48H,9-11,16-17,26-36H2,1-2H3,(H,54,66)(H,55,65)(H,56,57)(H,58,68)(H,59,69).

What are the key properties of 4-methyl-N-[2-[[5-[[4-[4-[2-[1-[2-[(4-methylpiperazine-1-carbonyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]methylamino]-5-oxopentyl]amino]-2-oxo-1-phenylethyl]piperazine-1-carboxamide?

4-methyl-N-[2-[[5-[[4-[4-[2-[1-[2-[(4-methylpiperazine-1-carbonyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]methylamino]-5-oxopentyl]amino]-2-oxo-1-phenylethyl]piperazine-1-carboxamide has a molecular weight of 936.17 g/mol, XLogP of 5.71, 16 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-N-[2-[[5-[[4-[4-[2-[1-[2-[(4-methylpiperazine-1-carbonyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]methylamino]-5-oxopentyl]amino]-2-oxo-1-phenylethyl]piperazine-1-carboxamide is sourced from PubChem (CID 91198119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).